2-(5-acetylthiophen-3-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 484492
• 分子式: C16H14F3NO3S
• 平均质量: 357.3474696
• 单一同位素质量: 357.06464897
• SMILES: c1(scc(c1)CC(=O)NCc1cc(OC(F)(F)F)ccc1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H14F3NO3S/c1-10(21)14-6-12(9-24-14)7-15(22)20-8-11-3-2-4-13(5-11)23-16(17,18)19/h2-6,9H,7-8H2,1H3,(H,20,22)
• InChIKey: QHUMVVFLDOCFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[3-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.3318205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6538413
• LogD (pH = 7.4): 3.6538408
• Log P: 3.6538413
• 摩尔折射率: 79.0601 cm^3
• 极化性: 30.986834 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.7
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6